#------------------------------------------------------------------------------
#$Date: 2017-08-05 06:31:18 +0200 (Sat 05 de Aug de 2017) $
#$Revision: 199552 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/23/2102308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102308
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C19 H21 N5'
_chemical_formula_sum            'C19 H21 N5'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 113.92
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.5360
_cell_length_b                   6.4960
_cell_length_c                   17.5900
_cell_volume                     3293.958
_cod_data_source_file            bk0142.cif
_cod_data_source_block           ABORUE
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2102308
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.40485 0.34650 0.40945
N2 N 0.36365 0.43400 0.39865
N3 N 0.28690 0.64900 0.38320
N4 N 0.22955 0.44600 0.44085
N5 N 0.19625 0.35400 0.46080
C1 C 0.42520 0.48750 0.38250
C2 C 0.47290 0.46550 0.38245
C3 C 0.48975 0.66550 0.36610
C4 C 0.46155 0.81600 0.32355
C5 C 0.41465 0.85750 0.32570
C6 C 0.39855 0.66800 0.35550
C7 C 0.35840 0.63000 0.36820
C8 C 0.31695 0.74700 0.35940
C9 C 0.31000 0.94850 0.32895
C10 C 0.27035 1.04900 0.32375
C11 C 0.23880 0.95100 0.34705
C12 C 0.24835 0.75150 0.37760
C13 C 0.21685 0.63050 0.40275
C14 C 0.17135 0.66450 0.39550
C15 C 0.13830 0.84000 0.35920
C16 C 0.09240 0.78400 0.36425
C17 C 0.08470 0.63400 0.40635
C18 C 0.11555 0.45350 0.43920
C19 C 0.16135 0.49200 0.43225
